methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H22N4O3S — CID 995399

IUPACmethyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c(C)n1
InChIInChI=1S/C22H22N4O3S/c1-5-25-12-16(13(2)24-25)11-17-20(27)26-19(15-9-7-6-8-10-15)18(21(28)29-4)14(3)23-22(26)30-17/h6-12,19H,5H2,1-4H3/b17-11+/t19-/m1/s1
InChIKeyHIRUDDJWWCUVFS-GTENMVSRSA-N
MW422.51 g/mol
LogP1.93
Rot. Bonds4

About methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 995399) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID995399
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namemethyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c(C)n1
InChIInChI=1S/C22H22N4O3S/c1-5-25-12-16(13(2)24-25)11-17-20(27)26-19(15-9-7-6-8-10-15)18(21(28)29-4)14(3)23-22(26)30-17/h6-12,19H,5H2,1-4H3/b17-11+/t19-/m1/s1
InChIKeyHIRUDDJWWCUVFS-GTENMVSRSA-N
XLogP1.93
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5S)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 994596
methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442765
(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6274621
(2E,5R)-5-(4-chlorophenyl)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 997483
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3655319
(2E)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6210927
methyl 7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3611734
methyl (2Z,5S)-7-ethyl-2-[(2-methylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041150
methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3898773
2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773853
methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5346474

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 995399) is methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c(C)n1.
What is the InChIKey of methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HIRUDDJWWCUVFS-GTENMVSRSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-5-25-12-16(13(2)24-25)11-17-20(27)26-19(15-9-7-6-8-10-15)18(21(28)29-4)14(3)23-22(26)30-17/h6-12,19H,5H2,1-4H3/b17-11+/t19-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 995399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).